proquinazid_CONF48_water

Title:	proquinazid_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397409
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17IN2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
proquinazid_CONF48_water
H	-1.554888	1.712397	0.292233
C	-1.264369	0.712800	-0.001290
C	-0.483363	-1.858948	-0.749768
C	0.066051	0.306925	0.146078
C	-2.181678	-0.173346	-0.515854
C	-1.792586	-1.463125	-0.896087
C	0.471288	-0.979202	-0.220904
H	-2.515294	-2.157627	-1.302360
H	-0.181592	-2.856467	-1.039993
I	-4.187156	0.408385	-0.729887
C	1.058612	1.232352	0.671105
O	0.809973	2.384783	0.990056
N	2.341130	0.721448	0.788501
C	3.404087	1.647756	1.210489
H	4.213908	1.073944	1.649577
H	2.998968	2.266110	2.007957
C	3.915255	2.523615	0.074342
H	3.103125	3.146655	-0.304752
H	4.641599	3.209171	0.516706
C	4.566136	1.770240	-1.075077
H	5.420265	1.181469	-0.739764
H	4.929196	2.471745	-1.826504
H	3.870420	1.098450	-1.580251
N	1.761211	-1.401562	-0.068630
C	2.612873	-0.573987	0.420141
O	3.861220	-0.921508	0.634347
C	4.296409	-2.237966	0.255848
H	4.269819	-2.321910	-0.833078
H	3.619669	-2.983817	0.673382
C	5.697855	-2.435435	0.784977
H	5.684439	-2.404828	1.877174
H	5.982658	-3.454177	0.512590
C	6.725052	-1.454564	0.240476
H	6.538367	-0.434170	0.575584
H	6.733211	-1.452536	-0.851013
H	7.726337	-1.724778	0.575492

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.081550
C2	C5	1.375313
C2	C4	1.398738
C3	H9	1.081823
C3	C6	1.375554
C3	C7	1.401788
C4	C7	1.397503
C4	C11	1.455076
C5	I10	2.099086
C5	C6	1.399821
C6	H8	1.081526
C7	N24	1.365825
C11	N13	1.385517
C11	O12	1.221331
N13	C14	1.471733
N13	C25	1.373931
C14	H16	1.087400
C14	C17	1.522909
C14	H15	1.085297
C17	H19	1.092359
C17	C20	1.520652
C17	H18	1.091534
C20	H22	1.090213
C20	H23	1.091111
C20	H21	1.090240
N24	C25	1.284175
C25	O26	1.313402
O26	C27	1.437259
C27	H29	1.090232
C27	H28	1.092480
C27	C30	1.510967
C30	H32	1.092311
C30	H31	1.092708
C30	C33	1.521093
C33	H35	1.091521
C33	H36	1.089873
C33	H34	1.090116

Solvation input


CPCM Dielectric	-0.02453391Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
I	1.9800
O	1.5200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1101.59138902	Eh
Nuclear Repulsion	1647.53093281	Eh
Electronic Energy	-2749.12232183	Eh
One Electron Energy	-4884.22641174	Eh
Two Electron Energy	2135.10408991	Eh
Potential Energy	-2015.40620049	Eh
Kinetic Energy	913.81481147	Eh
Virial Ratio	2.20548647
Dispersion correction	-0.017450671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	364.12437	-361.94452	2.17985
y	-29.03171	27.44091	-1.59080
z	45.23811	-45.40235	-0.16424
μ [Debye]			6.87196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.59138902	Eh
Final Single Point Energy	-1101.60883969
CPCM Dielectric	-0.02453391	Eh
Nuclear Repulsion	1647.53093281	Eh
Dispersion correction	-0.017450671	Eh

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